2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-(3-methylpiperidin-1-yl)ethanone

C18H23N3O6S — CID 5010101

IUPAC2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-(3-methylpiperidin-1-yl)ethanone
SMILESCOc1ccc(-c2nnc(S(=O)(=O)CC(=O)N3CCCC(C)C3)o2)cc1OC
InChIInChI=1S/C18H23N3O6S/c1-12-5-4-8-21(10-12)16(22)11-28(23,24)18-20-19-17(27-18)13-6-7-14(25-2)15(9-13)26-3/h6-7,9,12H,4-5,8,10-11H2,1-3H3
InChIKeyDHCKFQIIRUQGBM-UHFFFAOYSA-N
MW409.46 g/mol
LogP1.79
Rot. Bonds6

About 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-(3-methylpiperidin-1-yl)ethanone

2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-(3-methylpiperidin-1-yl)ethanone (PubChem CID 5010101) has the molecular formula C18H23N3O6S and a molecular weight of 409.46 g/mol. Its IUPAC name is 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-(3-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-(3-methylpiperidin-1-yl)ethanone
PubChem CID5010101
Molecular FormulaC18H23N3O6S
Molecular Weight409.46 g/mol
Exact Mass409.13
IUPAC Name2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-(3-methylpiperidin-1-yl)ethanone
SMILESCOc1ccc(-c2nnc(S(=O)(=O)CC(=O)N3CCCC(C)C3)o2)cc1OC
InChIInChI=1S/C18H23N3O6S/c1-12-5-4-8-21(10-12)16(22)11-28(23,24)18-20-19-17(27-18)13-6-7-14(25-2)15(9-13)26-3/h6-7,9,12H,4-5,8,10-11H2,1-3H3
InChIKeyDHCKFQIIRUQGBM-UHFFFAOYSA-N
XLogP1.79
TPSA111.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 4150566
1-(3,5-dimethylpiperidin-1-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]ethanone
CID 4605622
2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 4170723
2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 3530849
2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-piperidin-1-ylethanone
CID 4135331
2-(3,4-dimethoxyphenyl)-5-ethylsulfonyl-1,3,4-oxadiazole
CID 56957991
2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-piperidin-1-ylethanone
CID 5207611
2-(3,4-dimethoxyphenyl)sulfanyl-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 92646215
1-(azepan-1-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]ethanone
CID 4204393
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 51564093
2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 7435470
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-piperidin-1-ylethanone
CID 5080102

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-(3-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-(3-methylpiperidin-1-yl)ethanone (CID 5010101) is 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-(3-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-(3-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-(3-methylpiperidin-1-yl)ethanone is COc1ccc(-c2nnc(S(=O)(=O)CC(=O)N3CCCC(C)C3)o2)cc1OC.
What is the InChIKey of 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-(3-methylpiperidin-1-yl)ethanone?
The InChIKey is DHCKFQIIRUQGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O6S/c1-12-5-4-8-21(10-12)16(22)11-28(23,24)18-20-19-17(27-18)13-6-7-14(25-2)15(9-13)26-3/h6-7,9,12H,4-5,8,10-11H2,1-3H3.
What are the key properties of 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-(3-methylpiperidin-1-yl)ethanone?
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-(3-methylpiperidin-1-yl)ethanone has a molecular weight of 409.46 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-(3-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 5010101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).